4-(furan-2-yl)-5-oxo-2-phenacylsulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C22H18N2O3S — CID 661645

IUPAC4-(furan-2-yl)-5-oxo-2-phenacylsulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#CC1=C(SCC(=O)c2ccccc2)NC2=C(C(=O)CCC2)C1c1ccco1
InChIInChI=1S/C22H18N2O3S/c23-12-15-20(19-10-5-11-27-19)21-16(8-4-9-17(21)25)24-22(15)28-13-18(26)14-6-2-1-3-7-14/h1-3,5-7,10-11,20,24H,4,8-9,13H2
InChIKeyCOPLINDSWHYGQH-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.32
Rot. Bonds5

About 4-(furan-2-yl)-5-oxo-2-phenacylsulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

4-(furan-2-yl)-5-oxo-2-phenacylsulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 661645) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-(furan-2-yl)-5-oxo-2-phenacylsulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(furan-2-yl)-5-oxo-2-phenacylsulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID661645
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name4-(furan-2-yl)-5-oxo-2-phenacylsulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#CC1=C(SCC(=O)c2ccccc2)NC2=C(C(=O)CCC2)C1c1ccco1
InChIInChI=1S/C22H18N2O3S/c23-12-15-20(19-10-5-11-27-19)21-16(8-4-9-17(21)25)24-22(15)28-13-18(26)14-6-2-1-3-7-14/h1-3,5-7,10-11,20,24H,4,8-9,13H2
InChIKeyCOPLINDSWHYGQH-UHFFFAOYSA-N
XLogP4.32
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(furan-2-yl)-5-oxo-2-phenacylsulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile with MolForge

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Related Compounds

Cambridge id 5691179
CID 2862223
N-(4-acetylphenyl)-2-{[3-cyano-4-(furan-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetamide
CID 659988
6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2855537
Benzyl {[3-cyano-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 3128172
Cambridge id 5691168
CID 2862214
2-(Hexylthio)-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 654104
2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-yl)-5-hydroxy-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 661452
2-{[2-(4-Bromophenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-yl)-5-hydroxy-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 661494
2-{[3-cyano-4-(furan-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 661618
4-(Furan-2-yl)-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 661658
N-(4-butylphenyl)-2-{[3-cyano-4-(furan-2-yl)-5-hydroxy-4,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetamide
CID 661727
5-Acetyl-2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-YL)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 2862219

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-5-oxo-2-phenacylsulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-(furan-2-yl)-5-oxo-2-phenacylsulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 661645) is 4-(furan-2-yl)-5-oxo-2-phenacylsulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(furan-2-yl)-5-oxo-2-phenacylsulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(furan-2-yl)-5-oxo-2-phenacylsulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is N#CC1=C(SCC(=O)c2ccccc2)NC2=C(C(=O)CCC2)C1c1ccco1.
What is the InChIKey of 4-(furan-2-yl)-5-oxo-2-phenacylsulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is COPLINDSWHYGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c23-12-15-20(19-10-5-11-27-19)21-16(8-4-9-17(21)25)24-22(15)28-13-18(26)14-6-2-1-3-7-14/h1-3,5-7,10-11,20,24H,4,8-9,13H2.
What are the key properties of 4-(furan-2-yl)-5-oxo-2-phenacylsulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
4-(furan-2-yl)-5-oxo-2-phenacylsulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 390.46 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-5-oxo-2-phenacylsulfanyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 661645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).